[Pw_forum] TurboEELS for core-loss spectra

[Timrov Iurii]

Dear Joshua,

The turboEELS code was originally developed to compute valence-loss spectra. If you are interested in the excitations of the semi-core or core electrons, you need to have a pseudopotential which includes those states. From my experience, I computed EELS for some materials with two types of pseudopotentials, one including semi-core states and the other without them, and I saw peaks in the spectra corresponding to the excitations of the semi-core electrons only when they were included in the pseudopotential.

To study the core loss spectra, you probably can try to use other techniques, e.g. you can have a look in this paper:
J. A. Soininen, A. L. Ankudinov, and J. J. Rehr, Phys. Rev. B 72, 045136 (2005)

HTH

Best regards,
Iurii

--
Dr. Iurii Timrov
Postdoctoral Researcher
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Joshua Taillon <jtaillon at umd.edu>
Sent: Thursday, April 14, 2016 3:23 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] TurboEELS for core-loss spectra

Hello,

I have been investigating using QE/TDDFPT/turboEELS to simulate EELS spectra.
Thus far I have been able to reproduce the diamond plasmon spectrum using the
example provided in Timrov et al.'s Computer Physics Communications paper.

My area of interest is not in the low-loss region, but rather in the ELNES of
the core loss edges of Si, C, and O. From what I can tell turboEELS should be
able to do this, but I am uncertain of where to begin. My initial attempt to
increase the the 'end' parameter did not work to reproduce the core edge. Are
there any examples/tutorials for core-loss spectra? All the examples in the
TDDFPT folder end at 50 eV or below.

Thank you,
Josh Taillon

--
Joshua Taillon
Materials Science and Engineering
University of Maryland - College Park

e: jtaillon at umd.edu
w: (301) 405-3314
www: www.joshuataillon.com


_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum